Changeset 4106

Timestamp:

Aug 21, 2019 2:56:05 PM (4 years ago)

Author:

vondreele

Message:

fixes so plots are correct for SHAPES fitting

Location:

trunk

Files:

• G2shapes.py (modified) (4 diffs)
• GSASIIpwdGUI.py (modified) (2 diffs)

trunk/G2shapes.py

@@ -1542 +1542 @@
         aString = 'Initial rms P(r): ' + str('%4.3f'%(hist_score_best))
         print (aString)
+        
+        aList_i_calc = []
+        ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
+        (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
+        aString = 'Initial Rvalue: ' + str('%4.3f'%(rvalue)) + ' CHI-squared: ' + str('%4.3f'%(chi_sq))
+        print (aString)
     
         ###########################
@@ -1622 +1628 @@
                 calc_pr(aList_beads_x,aList_beads_y,aList_beads_z,aList_pr_model,hist_grid)
                 hist_score_best = pr_dif(aList_pr,aList_pr_model,skip)
+                
+#                aList_i_calc = []
+#                ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
+#                (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
     
                 # Reset SA deviation if mean success rate over last trials is under 0.1
@@ -1775 +1785 @@
     
                 hist_score = pr_dif(aList_pr,aList_pr_model_test,skip)
+                
+#                aList_i_calc = []
+#                ft_to_intensity(aList_q,aList_i_calc,aList_r,aList_pr_model,nbeads)
+#                (chi_sq,rvalue) = score_Ic(aList_q,aList_i,aList_i_sd,aList_i_calc)
     
                 # Scoring shifts
@@ -1856 +1870 @@
                           ' Energy ' + str('%4.2f'%(vdw_all))
                 print (aString)
+#                print('Rvalue: %4.3f CHI-squared: %4.3f'%(rvalue,chi_sq))
+
             if dlg:
                 dlg.Update(count_it+1,newmsg='Cycle no.: '+str(count_it)+' of 160')

trunk/GSASIIpwdGUI.py

@@ -5686 +5686 @@
             shapeTable.SetValue(r,c,True)
             ShapesResult.ForceRefresh()
+            Limits = G2frame.GPXtree.GetItemPyData(G2gd.GetGPXtreeItemId(G2frame,G2frame.PatternId, 'Limits'))[1]
+            ProfDict,Profile = G2frame.GPXtree.GetItemPyData(G2frame.PatternId)[:2]
+            iBeg = np.searchsorted(Profile[0],Limits[0])
+            iFin = np.searchsorted(Profile[0],Limits[1])
+            pattern = Patterns[r]
+            Profile[3][iBeg:iFin+1] = np.array(pattern[2])
             selAtoms = Atoms[2*r+(c-1)]
-            pattern = Patterns[r]
             prCalc = PRcalc[r][2]
             prDelt= np.diff(PRcalc[r][0])[0]
@@ -5696 +5701 @@
             print('%s %.3f'%('selected r value',pattern[-1]))
             print('%s %.3f'%('selected Delta P(r)',PRcalc[r][-1]))
-            RefreshPlots(True)
+#            RefreshPlots(True)
+            G2plt.PlotPatterns(G2frame,plotType='SASD',newPlot=True)
             G2plt.PlotSASDPairDist(G2frame)
             G2plt.PlotBeadModel(G2frame,selAtoms,plotDefaults)